data_2OZ # _chem_comp.id 2OZ _chem_comp.name "(2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 F N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-20 _chem_comp.pdbx_modified_date 2014-06-06 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 316.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2OZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4NXS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 2OZ CAA CAA C 0 1 Y N N 36.381 -49.697 20.131 -2.628 0.034 0.890 CAA 2OZ 1 2OZ CAE CAE C 0 1 Y N N 34.049 -50.487 20.255 -4.938 0.454 0.412 CAE 2OZ 2 2OZ CAF CAF C 0 1 Y N N 35.070 -49.482 19.841 -3.962 -0.110 1.217 CAF 2OZ 3 2OZ FAG FAG F 0 1 N N N 32.768 -50.276 19.978 -6.242 0.316 0.736 FAG 2OZ 4 2OZ CAD CAD C 0 1 Y N N 34.432 -51.616 20.922 -4.578 1.163 -0.722 CAD 2OZ 5 2OZ CAC CAC C 0 1 Y N N 35.874 -51.845 21.237 -3.245 1.305 -1.055 CAC 2OZ 6 2OZ CAB CAB C 0 1 Y N N 36.816 -50.934 20.852 -2.265 0.745 -0.246 CAB 2OZ 7 2OZ NAH NAH N 0 1 N N N 38.215 -51.103 21.158 -0.913 0.898 -0.576 NAH 2OZ 8 2OZ CAI CAI C 0 1 N N N 39.227 -51.689 20.310 -0.063 -0.138 -0.431 CAI 2OZ 9 2OZ SAU SAU S 0 1 N N N 38.882 -52.294 18.792 -0.660 -1.679 0.018 SAU 2OZ 10 2OZ NAJ NAJ N 0 1 N N N 40.561 -51.723 20.840 1.257 0.039 -0.640 NAJ 2OZ 11 2OZ CAO CAO C 0 1 N N N 40.726 -51.154 22.135 1.807 1.384 -0.858 CAO 2OZ 12 2OZ CAN CAN C 0 1 N N S 42.129 -50.785 22.501 2.945 1.619 0.139 CAN 2OZ 13 2OZ OAS OAS O 0 1 N N N 42.341 -49.456 22.195 3.573 2.872 -0.141 OAS 2OZ 14 2OZ CAM CAM C 0 1 N N R 43.185 -51.628 21.862 3.972 0.491 0.010 CAM 2OZ 15 2OZ OAR OAR O 0 1 N N N 43.178 -52.888 22.389 5.052 0.725 0.917 OAR 2OZ 16 2OZ CAL CAL C 0 1 N N S 43.022 -51.795 20.406 3.307 -0.846 0.343 CAL 2OZ 17 2OZ OAQ OAQ O 0 1 N N N 43.930 -52.743 19.994 2.778 -0.800 1.669 OAQ 2OZ 18 2OZ CAK CAK C 0 1 N N R 41.651 -52.252 20.093 2.174 -1.109 -0.647 CAK 2OZ 19 2OZ CAP CAP C 0 1 N N N 41.667 -53.723 19.895 1.418 -2.375 -0.237 CAP 2OZ 20 2OZ OAT OAT O 0 1 N N N 42.682 -54.280 19.134 0.525 -2.756 -1.285 OAT 2OZ 21 2OZ H1 H1 H 0 1 N N N 37.118 -48.965 19.837 -1.867 -0.402 1.520 H1 2OZ 22 2OZ H2 H2 H 0 1 N N N 34.770 -48.588 19.314 -4.244 -0.663 2.100 H2 2OZ 23 2OZ H3 H3 H 0 1 N N N 33.692 -52.343 21.222 -5.340 1.602 -1.348 H3 2OZ 24 2OZ H4 H4 H 0 1 N N N 36.173 -52.735 21.771 -2.965 1.859 -1.939 H4 2OZ 25 2OZ H5 H5 H 0 1 N N N 38.517 -50.779 22.055 -0.588 1.749 -0.909 H5 2OZ 26 2OZ H6 H6 H 0 1 N N N 40.111 -50.243 22.186 2.190 1.461 -1.876 H6 2OZ 27 2OZ H7 H7 H 0 1 N N N 40.363 -51.883 22.875 1.025 2.128 -0.703 H7 2OZ 28 2OZ H8 H8 H 0 1 N N N 42.225 -50.915 23.589 2.544 1.632 1.153 H8 2OZ 29 2OZ H9 H9 H 0 1 N N N 41.667 -48.925 22.603 2.979 3.632 -0.080 H9 2OZ 30 2OZ H10 H10 H 0 1 N N N 44.159 -51.152 22.048 4.354 0.463 -1.010 H10 2OZ 31 2OZ H11 H11 H 0 1 N N N 43.281 -52.838 23.332 5.520 1.557 0.765 H11 2OZ 32 2OZ H12 H12 H 0 1 N N N 43.208 -50.833 19.906 4.045 -1.646 0.273 H12 2OZ 33 2OZ H13 H13 H 0 1 N N N 44.810 -52.448 20.196 3.442 -0.634 2.352 H13 2OZ 34 2OZ H14 H14 H 0 1 N N N 41.483 -51.865 19.077 2.585 -1.235 -1.649 H14 2OZ 35 2OZ H15 H15 H 0 1 N N N 40.715 -53.996 19.415 2.129 -3.180 -0.055 H15 2OZ 36 2OZ H16 H16 H 0 1 N N N 41.720 -54.184 20.893 0.849 -2.179 0.672 H16 2OZ 37 2OZ H17 H17 H 0 1 N N N 42.567 -55.222 19.093 0.017 -3.557 -1.097 H17 2OZ 38 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 2OZ SAU CAI DOUB N N 1 2OZ OAT CAP SING N N 2 2OZ CAF CAA DOUB Y N 3 2OZ CAF CAE SING Y N 4 2OZ CAP CAK SING N N 5 2OZ FAG CAE SING N N 6 2OZ OAQ CAL SING N N 7 2OZ CAK CAL SING N N 8 2OZ CAK NAJ SING N N 9 2OZ CAA CAB SING Y N 10 2OZ CAE CAD DOUB Y N 11 2OZ CAI NAJ SING N N 12 2OZ CAI NAH SING N N 13 2OZ CAL CAM SING N N 14 2OZ NAJ CAO SING N N 15 2OZ CAB NAH SING N N 16 2OZ CAB CAC DOUB Y N 17 2OZ CAD CAC SING Y N 18 2OZ CAM OAR SING N N 19 2OZ CAM CAN SING N N 20 2OZ CAO CAN SING N N 21 2OZ OAS CAN SING N N 22 2OZ CAA H1 SING N N 23 2OZ CAF H2 SING N N 24 2OZ CAD H3 SING N N 25 2OZ CAC H4 SING N N 26 2OZ NAH H5 SING N N 27 2OZ CAO H6 SING N N 28 2OZ CAO H7 SING N N 29 2OZ CAN H8 SING N N 30 2OZ OAS H9 SING N N 31 2OZ CAM H10 SING N N 32 2OZ OAR H11 SING N N 33 2OZ CAL H12 SING N N 34 2OZ OAQ H13 SING N N 35 2OZ CAK H14 SING N N 36 2OZ CAP H15 SING N N 37 2OZ CAP H16 SING N N 38 2OZ OAT H17 SING N N 39 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 2OZ SMILES ACDLabs 12.01 "S=C(Nc1ccc(F)cc1)N2C(C(O)C(O)C(O)C2)CO" 2OZ InChI InChI 1.03 "InChI=1S/C13H17FN2O4S/c14-7-1-3-8(4-2-7)15-13(21)16-5-10(18)12(20)11(19)9(16)6-17/h1-4,9-12,17-20H,5-6H2,(H,15,21)/t9-,10+,11+,12-/m1/s1" 2OZ InChIKey InChI 1.03 WPBCEOLJVINCLL-NOOOWODRSA-N 2OZ SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1C(=S)Nc2ccc(F)cc2" 2OZ SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)CN1C(=S)Nc2ccc(F)cc2" 2OZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1NC(=S)N2C[C@@H]([C@H]([C@H]([C@H]2CO)O)O)O)F" 2OZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1NC(=S)N2CC(C(C(C2CO)O)O)O)F" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 2OZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide" 2OZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,4R,5S)-N-(4-fluorophenyl)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)piperidine-1-carbothioamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2OZ "Create component" 2013-12-20 RCSB 2OZ "Initial release" 2014-06-11 RCSB #